Si(NF3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079023 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Si(NF3)2

MP-ID

mp-1079023

Elements

Sites

Density

2.5684

g/cm³

Volume

109.97

Å³

Cell a

5.3776

Cell b

5.3776

Cell c

5.3776

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
20.22	4.3908	100.0	(1,1,1)
23.39	3.8026	39.2	(1,1,0)
33.32	2.6888	6.9	(2,1,1)
39.29	2.2930	11.0	(2,2,1)
41.12	2.1954	69.2	(2,2,2)
47.84	1.9013	70.0	(2,2,0)
53.92	1.7006	10.4	(3,2,1)
63.57	1.4636	19.1	(3,3,3)
69.98	1.3444	30.6	(4,2,2)
73.70	1.2855	10.7	(4,2,1)
74.92	1.2675	4.7	(4,1,1)
79.75	1.2025	2.6	(4,3,1)
83.32	1.1598	1.2	(4,4,3)
84.51	1.1465	7.9	(4,4,2)
89.22	1.0977	8.5	(4,4,4)

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Energy Properties

Formation Energy/atom

-0.79275

eV/atom

Energy/atom

-4.52490

eV/atom

Energy above Hull

1.2467

eV/atom

Uncorrected Energy

-4.2169

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9972

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.036350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

F · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.4236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.363%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6953

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.951

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.432

Family

Interstitial Alloy

Matrix Element

F · 0.667

Related Tasks

Related computation task IDs (5)

aaadmoil aaadsomy aaaeuwqd aaaezrxd aaafxidh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079023

Reference Citation

The crystal structure and related material properties of Si(NF3)2 were obtained from the Materials Project database (MP-ID: mp-1079023, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Si(NF3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37763051
_cell_length_b   5.37763051
_cell_length_c   5.37763051
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si(NF3)2
_chemical_formula_sum   'Si1 N2 F6'
_cell_volume   109.96586110
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Si  Si0  1  0.00000000  0.00000000  0.00000000  1.0
  N  N1  1  0.25000000  0.25000000  0.25000000  1.0
  N  N2  1  0.75000000  0.75000000  0.75000000  1.0
  F  F3  1  0.77525100  0.22474900  0.22474900  1.0
  F  F4  1  0.77525100  0.22474900  0.77525100  1.0
  F  F5  1  0.77525100  0.77525100  0.22474900  1.0
  F  F6  1  0.22474900  0.77525100  0.77525100  1.0
  F  F7  1  0.22474900  0.77525100  0.22474900  1.0
  F  F8  1  0.22474900  0.22474900  0.77525100  1.0

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